4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron

C21H18FeO7S — CID 73090291

IUPAC4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron
SMILESCC(C=CS(=O)(=O)c1ccccc1)OCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H18O3S.4CO.Fe/c1-15(20-14-16-8-4-2-5-9-16)12-13-21(18,19)17-10-6-3-7-11-17;4*1-2;/h2-13,15H,14H2,1H3;;;;;
InChIKeyVUOFOJOZNOGDPS-UHFFFAOYSA-N
MW470.28 g/mol
LogP3.43
Rot. Bonds6

About 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron

4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron (PubChem CID 73090291) has the molecular formula C21H18FeO7S and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron.

Molecular Properties

Compound Name4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron
PubChem CID73090291
Molecular FormulaC21H18FeO7S
Molecular Weight470.28 g/mol
Exact Mass470.01
IUPAC Name4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron
SMILESCC(C=CS(=O)(=O)c1ccccc1)OCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H18O3S.4CO.Fe/c1-15(20-14-16-8-4-2-5-9-16)12-13-21(18,19)17-10-6-3-7-11-17;4*1-2;/h2-13,15H,14H2,1H3;;;;;
InChIKeyVUOFOJOZNOGDPS-UHFFFAOYSA-N
XLogP3.43
TPSA122.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 16792009
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CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron?
The IUPAC name of 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron (CID 73090291) is 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron.
What is the SMILES notation for 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron?
The canonical SMILES for 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron is CC(C=CS(=O)(=O)c1ccccc1)OCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron?
The InChIKey is VUOFOJOZNOGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S.4CO.Fe/c1-15(20-14-16-8-4-2-5-9-16)12-13-21(18,19)17-10-6-3-7-11-17;4*1-2;/h2-13,15H,14H2,1H3;;;;;.
What are the key properties of 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron?
4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron has a molecular weight of 470.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)but-3-en-2-yloxymethylbenzene;carbon monoxide;iron is sourced from PubChem (CID 73090291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).